tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

C28H43N3O4 — CID 18013481

IUPACtert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)CCC)N(CCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H43N3O4/c1-9-12-13-19-31(26(33)21(5)30-27(34)35-28(6,7)8)24(25(32)29-20(4)14-10-2)23-17-15-22(11-3)16-18-23/h3,15-18,20-21,24H,9-10,12-14,19H2,1-2,4-8H3,(H,29,32)(H,30,34)
InChIKeyCLSKWBKUQLXANN-UHFFFAOYSA-N
MW485.67 g/mol
LogP4.95
Rot. Bonds12

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013481) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18013481
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)CCC)N(CCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H43N3O4/c1-9-12-13-19-31(26(33)21(5)30-27(34)35-28(6,7)8)24(25(32)29-20(4)14-10-2)23-17-15-22(11-3)16-18-23/h3,15-18,20-21,24H,9-10,12-14,19H2,1-2,4-8H3,(H,29,32)(H,30,34)
InChIKeyCLSKWBKUQLXANN-UHFFFAOYSA-N
XLogP4.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011201
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013466
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
CID 18013376
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011487
tert-butyl N-[4-amino-1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052811
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019751
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18012922
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014055
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057086
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014627
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059648
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (CID 18013481) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)CCC)N(CCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CLSKWBKUQLXANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-9-12-13-19-31(26(33)21(5)30-27(34)35-28(6,7)8)24(25(32)29-20(4)14-10-2)23-17-15-22(11-3)16-18-23/h3,15-18,20-21,24H,9-10,12-14,19H2,1-2,4-8H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 485.67 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).